Solvent effects on optical properties of molecules: A combined time-dependent density functional theory/effective fragment potential approach

Journal of Chemical Physics

Volumn 129, Issue 14, 2008, Pages

  Yoo, Soohaeng ^a   Zahariev, Federico ^a   Sok, Sarom ^a   Gordon, Mark S ^a  

^a IOWA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACETONE; DYNAMICS; EXCITATION ENERGY; MOLECULAR DYNAMICS; MOLECULAR ELECTRONICS; MOLECULAR MECHANICS; MOLECULES; OPTICAL PROPERTIES; QUANTUM CHEMISTRY; SOLVENTS;

A DENSITIES; EFFECTIVE FRAGMENT POTENTIAL METHODS; ELECTRONIC EXCITATIONS; FRAGMENT POTENTIALS; FUNCTIONAL FORMS; HYBRID QM/MM; IN VACUUMS; MM POTENTIALS; MOLECULAR DYNAMICS SIMULATIONS; SIMULATED SPECTRUMS; SOLVENT EFFECTS; VERTICAL EXCITATION ENERGIES; WATER MOLECULES; WATER SOLVENTS;

DENSITY FUNCTIONAL THEORY;

EID: 54949146551     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2992049     Document Type: Article

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